(2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetaldehyde

Details

• Internal ID: 9c117c45-fb51-47d8-8da5-d7ec854e13d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetaldehyde
• InChI: InChI=1S/C15H22O2/c1-10-5-7-14(3)11(2)12(6-8-16)13(17)9-15(10,14)4/h6,8,10-11H,5,7,9H2,1-4H3/b12-6-/t10-,11-,14+,15+/m1/s1
• InChI Key: UTBNMEBYMCRASO-DKLLSWETSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8207	82.07%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6135	61.35%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8810	88.10%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8654	86.54%
P-glycoprotein inhibitior	-	0.9066	90.66%
P-glycoprotein substrate	-	0.9048	90.48%
CYP3A4 substrate	+	0.5796	57.96%
CYP2C9 substrate	-	0.8329	83.29%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.8280	82.80%
CYP2C9 inhibition	-	0.9351	93.51%
CYP2C19 inhibition	-	0.8267	82.67%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.8436	84.36%
CYP2C8 inhibition	-	0.9241	92.41%
CYP inhibitory promiscuity	-	0.8956	89.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4682	46.82%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9017	90.17%
Skin irritation	+	0.7140	71.40%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4670	46.70%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5666	56.66%
skin sensitisation	+	0.8008	80.08%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7175	71.75%
Acute Oral Toxicity (c)	III	0.6866	68.66%
Estrogen receptor binding	-	0.6134	61.34%
Androgen receptor binding	-	0.6341	63.41%
Thyroid receptor binding	-	0.7820	78.20%
Glucocorticoid receptor binding	-	0.8800	88.00%
Aromatase binding	-	0.5713	57.13%
PPAR gamma	-	0.7042	70.42%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9799	97.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1902	P62942	FK506-binding protein 1A	92.00%	97.05%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.84%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.98%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.98%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.85%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.82%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.49%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.42%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.88%	94.78%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.49%	99.29%
CHEMBL1871	P10275	Androgen Receptor	81.20%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.06%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.79%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162933038
• LOTUS: LTS0188110
• wikiData: Q105278672